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Comparison of Umbrella Sampling and Steered Molecular Dynamics Methods for Computing Free Energy Profiles of Aromatic Substrates through Phospholipid Bilayers

机译：通过磷脂双层计算芳族基材自由能量谱的伞形采样和转向分子动力学的比较

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Sang Noh; Rebecca Notman;
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1. Free Energy Predictions of Ligand Binding to an α-Helix Using Steered Molecular Dynamics and Umbrella Sampling Simulations [J] . Jan K. Marzinek, Peter J. Bond, Guoping Lian, Journal of chemical information and modeling . 2014,第7期

机译：操纵分子动力学和伞采样模拟的配体与α-螺旋结合的自由能预测
2. Free Energy Predictions of Ligand Binding to an α-Helix Using Steered Molecular Dynamics and Umbrella Sampling Simulations [J] . Jan K. Marzinek, Peter J. Bond, Guoping Lian, Journal of chemical information and modeling . 2014,第7期

机译：操纵分子动力学和伞采样模拟的配体与α-螺旋结合的自由能预测
3. Exploring Transition Pathway and Free-Energy Profile of Large-Scale Protein Conformational Change by Combining Normal Mode Analysis and Umbrella Sampling Molecular Dynamics [J] . Jinan Wang, Qiang Shao, Zhijian Xu The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2014,第1期

机译：结合模式分析和伞采样分子动力学探索大规模蛋白质构象变化的过渡途径和自由能谱
4. Parallel Cascade Selection Molecular Dynamics for Efficient Conformational Sampling and Free Energy Calculation of Proteins [C] . Akio Kitao, Ryuhei Harada, Yasutaka Nishihara, International Conference of Computational Methods in Sciences and Engineering . 2016

机译：平行级联选择分子动力学，用于高效构象采样和蛋白质自由能计算
5. Biased sampling methods for free energy computation with molecular dynamics simulations. [D] . Harris, Michael James. 2008

机译：使用分子动力学模拟进行自由能计算的有偏采样方法。
6. A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles [O] . Yong Zhang, Gregory A. Voth -1

机译：联合检测metadynamics和雨伞抽样法离子渗透自由能量曲线的计算
7. Comparison of Umbrella Sampling and Steered Molecular Dynamics Methods for Computing Free Energy Profiles of Aromatic Substrates through Phospholipid Bilayers [O] . Sang Noh, Rebecca Notman 2020

机译：通过磷脂双层计算芳族基材自由能量谱的伞形采样和转向分子动力学的比较

Comparison of Umbrella Sampling and Steered Molecular Dynamics Methods for Computing Free Energy Profiles of Aromatic Substrates through Phospholipid Bilayers

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